1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea

C25H29N3O3S — CID 1137885

IUPAC1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1
InChIInChI=1S/C25H29N3O3S/c1-17(18-7-4-3-5-8-18)26-25(32)28(16-22-9-6-12-31-22)15-20-13-19-14-21(30-2)10-11-23(19)27-24(20)29/h3-5,7-8,10-11,13-14,17,22H,6,9,12,15-16H2,1-2H3,(H,26,32)(H,27,29)/t17-,22+/m0/s1
InChIKeyPJIOIIUGGIDANJ-HTAPYJJXSA-N
MW451.59 g/mol
LogP4.15
Rot. Bonds7

About 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 1137885) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID1137885
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1
InChIInChI=1S/C25H29N3O3S/c1-17(18-7-4-3-5-8-18)26-25(32)28(16-22-9-6-12-31-22)15-20-13-19-14-21(30-2)10-11-23(19)27-24(20)29/h3-5,7-8,10-11,13-14,17,22H,6,9,12,15-16H2,1-2H3,(H,26,32)(H,27,29)/t17-,22+/m0/s1
InChIKeyPJIOIIUGGIDANJ-HTAPYJJXSA-N
XLogP4.15
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)thiourea
CID 3169685
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1374728
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1169368
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1146495
3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3172332
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 7108657
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172273
methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174199
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137373
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea (CID 1137885) is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea is COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1.
What is the InChIKey of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is PJIOIIUGGIDANJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17(18-7-4-3-5-8-18)26-25(32)28(16-22-9-6-12-31-22)15-20-13-19-14-21(30-2)10-11-23(19)27-24(20)29/h3-5,7-8,10-11,13-14,17,22H,6,9,12,15-16H2,1-2H3,(H,26,32)(H,27,29)/t17-,22+/m0/s1.
What are the key properties of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea?
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 451.59 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 1137885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).